5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde

C17H19FN4O3 — CID 154995147

About 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde

5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde (PubChem CID 154995147) has the molecular formula C17H19FN4O3 and a molecular weight of 346.36 g/mol. Its IUPAC name is 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde.

Molecular Properties

• Compound Name: 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde
• PubChem CID: 154995147
• Molecular Formula: C17H19FN4O3
• Molecular Weight: 346.36 g/mol
• Exact Mass: 346.14
• IUPAC Name: 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde
• SMILES: NC1C=C(N2CCOc3cc(C(=O)N4CCCC4F)[nH]c32)C=C1C=O
• InChI: InChI=1S/C17H19FN4O3/c18-15-2-1-3-22(15)17(24)13-8-14-16(20-13)21(4-5-25-14)11-6-10(9-23)12(19)7-11/h6-9,12,15,20H,1-5,19H2
• InChIKey: PESFRNGHHWWANA-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 91.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.36
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde?

The IUPAC name of 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde (CID 154995147) is 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde.

What is the SMILES notation for 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde?

The canonical SMILES for 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde is NC1C=C(N2CCOc3cc(C(=O)N4CCCC4F)[nH]c32)C=C1C=O.

What is the InChIKey of 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde?

The InChIKey is PESFRNGHHWWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O3/c18-15-2-1-3-22(15)17(24)13-8-14-16(20-13)21(4-5-25-14)11-6-10(9-23)12(19)7-11/h6-9,12,15,20H,1-5,19H2.

What are the key properties of 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde?

5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde has a molecular weight of 346.36 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[6-(2-fluoropyrrolidine-1-carbonyl)-3,5-dihydro-2H-pyrrolo[3,2-b][1,4]oxazin-4-yl]cyclopenta-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 154995147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).